1-methyl-2-[1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 664036
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)N1CCOCC1
• InChI: InChI=1S/C17H22N4O2/c1-19-14-6-3-2-5-13(14)18-16(19)15-7-4-8-21(15)17(22)20-9-11-23-12-10-20/h2-3,5-6,15H,4,7-12H2,1H3
• InChIKey: DBKRWTJJUVWNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[1-(4-morpholinylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.15801
• LogD (pH = 7.4): 1.2365893
• Log P: 1.2376975
• Molar Refractivity: 86.837 cm^3
• Polarizability: 34.553535 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -2.71
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 1